Molecular Dynamics Simulations of Disordered Materials

1. Front Matter

   Pages i-xix

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2. The Atomic-Scale Structure of Network Glass-Forming Materials

   • Philip S. Salmon, Anita Zeidler

   Pages 1-31

3. First-Principles Molecular Dynamics Methods: An Overview

   • Mauro Boero, Assil Bouzid, Sebastien Le Roux, Burak Ozdamar, Carlo Massobrio

   Pages 33-55

4. Metadynamics Simulations of Nucleation

   • Ider Ronneberger, Riccardo Mazzarello

   Pages 57-85

5. Challenges in Modeling Mixed Ionic-Covalent Glass Formers

   • Liping Huang, John Kieffer

   Pages 87-112

6. Computational Modeling of Silicate Glasses: A Quantitative Structure-Property Relationship Perspective

   • Alfonso Pedone, Maria Cristina Menziani

   Pages 113-135

7. Recrystallization of Silicon by Classical Molecular Dynamics

   • Evelyne Lampin

   Pages 137-156

8. Challenges in Molecular Dynamics Simulations of Multicomponent Oxide Glasses

   • Jincheng Du

   Pages 157-180

9. Structural Insight into Transition Metal Oxide Containing Glasses by Molecular Dynamic Simulations

   • Monia Montorsi, Giulia Broglia, Consuelo Mugoni

   Pages 181-213

10. Modelling Networks in Varying Dimensions

    • Mark Wilson

    Pages 215-254

11. Rationalizing the Biodegradation of Glasses for Biomedical Applications Through Classical and Ab-initio Simulations

    • Antonio Tilocca

    Pages 255-273

12. Topological Constraints, Rigidity Transitions, and Anomalies in Molecular Networks

    • M. Micoulaut, M. Bauchy, H. Flores-Ruiz

    Pages 275-311

13. First-Principles Modeling of Binary Chalcogenides: Recent Accomplishments and New Achievements

    • Assil Bouzid, Sébastien Le Roux, Guido Ori, Christine Tugène, Mauro Boero, Carlo Massobrio

    Pages 313-344

14. Molecular Modeling of Glassy Surfaces

    • Guido Ori, Carlo Massobrio, Assil Bouzid, B. Coasne

    Pages 345-365

15. Rings in Network Glasses: The \(\mathrm{B_2O_3}\) Case

    • Guillaume Ferlat

    Pages 367-414

16. Functional Properties of Phase Change Materials from Atomistic Simulations

    • Sebastiano Caravati, Gabriele C. Sosso, Marco Bernasconi

    Pages 415-440

17. Ab Initio Molecular-Dynamics Simulations of Doped Phase-Change Materials

    • J. M. Skelton, T. H. Lee, S. R. Elliott

    Pages 441-456

18. The Prototype Phase Change Material \({\mathrm{Ge}_2}{\mathrm{Sb}_2}{\mathrm{Te}_5}\): Amorphous Structure and Crystallization

    • Jaakko Akola, Janne Kalikka, Robert O. Jones

    Pages 457-484

19. Amorphous Phase Change Materials: Structure, Stability and Relation with Their Crystalline Phase

    • Jean-Yves Raty, Céline Otjacques, Rengin Peköz, Vincenzo Lordi, Christophe Bichara

    Pages 485-509

20. Transition Metals in Phase-Change Memory Materials: Impact upon Crystallization

    • Binay Prasai, D. A. Drabold

    Pages 511-524

This book is a unique reference work in the area of atomic-scale simulation of glasses. For the first time, a highly selected panel of about 20 researchers provides, in a single book, their views, methodologies and applications on the use of molecular dynamics as a tool to describe glassy materials. The book covers a wide range of systems covering "traditional" network glasses, such as chalcogenides and oxides, as well as glasses for applications in the area of phase change materials. The novelty of this work is the interplay between molecular dynamics methods (both at the classical and first-principles level) and the structure of materials for which, quite often, direct experimental structural information is rather scarce or absent. The book features specific examples of how quite subtle features of the structure of glasses can be unraveled by relying on the predictive power of molecular dynamics, used in connection with a realistic description of forces.

• AB Initio Studies of Ge-Sb-Te Compounds
• Atomic Structure of Glasses
• Atomic-scale Simulation of Glasses
• Chemistry of Materials
• MD Modeling of Glasses
• Modeling of Glasses
• Modeling of Silicate Liquids
• Modeling of Silicate Liquids
• Molecular Dynamics
• Network Glasses
• Structural Properties of Materials
• Structure of Glasses
• Topology and Igidity of Glasses

• IPCMS, Strasbourg University, Strasbourg, France

  Carlo Massobrio

• Dept. of Materials Science and Engineeri, University of North Texas, Denton, USA

  Jincheng Du

• Dept. of Materials Science, University of Milan Bicocca, Milan, Italy

  Marco Bernasconi

• Dept. of Physics, University of Bath, Bath, United Kingdom

  Philip S. Salmon

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